6-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid

C31H30F3N3O2 — CID 24883089

About 6-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid

6-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid (PubChem CID 24883089) has the molecular formula C31H30F3N3O2 and a molecular weight of 533.59 g/mol. Its IUPAC name is 6-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid
• PubChem CID: 24883089
• Molecular Formula: C31H30F3N3O2
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.23
• IUPAC Name: 6-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid
• SMILES: C[C@@H](NCC1CCN(c2cc(C(F)(F)F)c(C(=O)O)cn2)CC1c1ccccc1)c1cccc2ccccc12
• InChI: InChI=1S/C31H30F3N3O2/c1-20(24-13-7-11-21-10-5-6-12-25(21)24)35-17-23-14-15-37(19-27(23)22-8-3-2-4-9-22)29-16-28(31(32,33)34)26(18-36-29)30(38)39/h2-13,16,18,20,23,27,35H,14-15,17,19H2,1H3,(H,38,39)/t20-,23?,27?/m1/s1
• InChIKey: CZJPRJUMIJXBPS-ZDCWCPCNSA-N
• XLogP: 6.91
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid?

The IUPAC name of 6-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid (CID 24883089) is 6-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid.

What is the SMILES notation for 6-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid?

The canonical SMILES for 6-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid is C[C@@H](NCC1CCN(c2cc(C(F)(F)F)c(C(=O)O)cn2)CC1c1ccccc1)c1cccc2ccccc12.

What is the InChIKey of 6-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid?

The InChIKey is CZJPRJUMIJXBPS-ZDCWCPCNSA-N. The full InChI is InChI=1S/C31H30F3N3O2/c1-20(24-13-7-11-21-10-5-6-12-25(21)24)35-17-23-14-15-37(19-27(23)22-8-3-2-4-9-22)29-16-28(31(32,33)34)26(18-36-29)30(38)39/h2-13,16,18,20,23,27,35H,14-15,17,19H2,1H3,(H,38,39)/t20-,23?,27?/m1/s1.

What are the key properties of 6-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid?

6-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 533.59 g/mol, XLogP of 6.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[[[(1R)-1-naphthalen-1-ylethyl]amino]methyl]-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 24883089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).